============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 5 0.840 5.636 10.194 -3.345 -99.200 -91.000 PHE 11 1.000 6.976 14.098 -18.072 -99.200 -91.000 PHE 21 1.000 2.558 13.613 -14.502 -99.200 -91.000 TRP 37 1.040 10.774 7.099 -16.609 -99.200 -91.000 TRP6 37 1.020 12.807 7.934 -17.373 -99.200 -91.000 TRP 38 1.040 9.754 6.879 -8.447 -99.200 -91.000 TRP6 38 1.020 8.993 7.852 -6.488 -99.200 -91.000 TYR 54 0.840 10.926 17.543 -12.845 -99.200 -91.000 TYR 58 0.840 -1.966 15.179 -0.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1nA15 THR 153 H 0.01 -0.00 0.09 -0.55 8.28 7.82 1s1nA15 THR 153 HA -0.00 -0.09 0.21 -0.75 4.39 3.76 1s1nA15 THR 153 HB 0.01 -0.01 -0.05 -0.04 4.32 4.23 1s1nA15 THR 153 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1s1nA15 GLY 154 H -0.01 -0.01 0.12 -0.55 8.43 7.99 1s1nA15 GLY 154 HA2 -0.02 -0.00 0.47 -0.51 4.01 3.95 1s1nA15 GLY 154 HA3 0.01 0.08 0.47 -0.51 4.01 4.06 1s1nA15 GLU 155 H 0.06 0.11 0.38 -0.55 8.60 8.60 1s1nA15 GLU 155 HA 0.08 0.26 0.92 -0.75 4.29 4.80 1s1nA15 GLU 155 HB2 0.31 -0.06 0.04 -0.04 2.09 2.34 1s1nA15 GLU 155 HB3 0.16 0.03 0.12 -0.04 1.99 2.25 1s1nA15 GLU 155 HG2 0.02 -0.11 -0.31 -0.04 2.34 1.90 1s1nA15 GLU 155 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.29 1s1nA15 GLU 156 H 0.10 0.17 0.21 -0.55 8.60 8.53 1s1nA15 GLU 156 HA 0.21 0.24 1.13 -0.75 4.29 5.11 1s1nA15 GLU 156 HB2 0.12 0.00 0.02 -0.04 2.09 2.19 1s1nA15 GLU 156 HB3 0.16 -0.08 0.09 -0.04 1.99 2.11 1s1nA15 GLU 156 HG2 0.27 -0.11 -0.07 -0.04 2.34 2.39 1s1nA15 GLU 156 HG3 0.11 0.28 0.05 -0.04 2.34 2.74 1s1nA15 TYR 157 H 0.27 0.69 0.42 -0.55 8.29 9.12 1s1nA15 TYR 157 HA 0.10 0.03 0.77 -0.75 4.56 4.71 1s1nA15 TYR 157 HB2 0.05 -0.01 -0.10 -0.04 3.06 2.96 1s1nA15 TYR 157 HB3 0.02 0.11 0.09 -0.04 2.98 3.17 1s1nA15 TYR 157 HD2 0.08 -0.02 -0.58 -0.04 7.15 6.59 1s1nA15 TYR 157 HE2 0.15 -0.04 -0.20 -0.04 6.85 6.72 1s1nA15 ILE 158 H 0.13 0.71 0.34 -0.55 8.25 8.87 1s1nA15 ILE 158 HA -0.06 -0.09 1.00 -0.75 4.18 4.29 1s1nA15 ILE 158 HB -0.17 0.09 -0.03 -0.04 1.89 1.75 1s1nA15 ILE 158 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.39 1s1nA15 ILE 158 HG13 0.01 0.16 -0.37 -0.04 1.21 0.97 1s1nA15 ILE 158 HG23 -0.25 0.04 -0.36 -0.04 0.93 0.32 1s1nA15 ILE 158 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1s1nA15 ALA 159 H 0.01 0.41 0.23 -0.55 8.40 8.51 1s1nA15 ALA 159 HA 0.06 0.19 0.98 -0.75 4.34 4.82 1s1nA15 ALA 159 HB3 0.17 0.03 0.18 -0.04 1.41 1.74 1s1nA15 VAL 160 H 0.08 0.61 0.35 -0.55 8.24 8.72 1s1nA15 VAL 160 HA 0.04 -0.14 0.80 -0.75 4.13 4.08 1s1nA15 VAL 160 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 1s1nA15 VAL 160 HG13 0.04 0.01 -0.24 -0.04 0.97 0.74 1s1nA15 VAL 160 HG23 0.06 0.03 -0.29 -0.04 0.95 0.71 1s1nA15 GLY 161 H 0.08 0.16 0.23 -0.55 8.43 8.35 1s1nA15 GLY 161 HA2 -0.03 0.13 0.67 -0.51 4.01 4.27 1s1nA15 GLY 161 HA3 -0.05 0.08 0.34 -0.51 4.01 3.87 1s1nA15 ASP 162 H -0.08 0.13 0.14 -0.55 8.40 8.04 1s1nA15 ASP 162 HA -0.12 0.17 0.75 -0.75 4.63 4.68 1s1nA15 ASP 162 HB2 -0.06 -0.13 0.07 -0.04 2.71 2.55 1s1nA15 ASP 162 HB3 -0.08 -0.04 0.10 -0.04 2.70 2.63 1s1nA15 PHE 163 H -0.46 0.78 0.36 -0.55 8.34 8.48 1s1nA15 PHE 163 HA -0.28 0.07 0.88 -0.75 4.62 4.54 1s1nA15 PHE 163 HB2 -0.54 -0.08 -0.23 -0.04 3.15 2.25 1s1nA15 PHE 163 HB3 -1.40 0.19 -0.02 -0.04 3.06 1.80 1s1nA15 PHE 163 HD2 -0.01 0.03 0.04 -0.04 7.28 7.29 1s1nA15 PHE 163 HE2 0.10 -0.07 0.11 -0.04 7.38 7.48 1s1nA15 PHE 163 HZ 0.12 -0.08 0.08 -0.04 7.32 7.40 1s1nA15 THR 164 H -1.78 0.15 0.24 -0.55 8.28 6.35 1s1nA15 THR 164 HA -0.31 0.10 0.88 -0.75 4.39 4.31 1s1nA15 THR 164 HB -0.48 -0.03 0.02 -0.04 4.32 3.79 1s1nA15 THR 164 HG23 -0.17 0.05 0.03 -0.04 1.22 1.08 1s1nA15 ALA 165 H -0.16 0.09 0.09 -0.55 8.40 7.87 1s1nA15 ALA 165 HA -0.02 0.12 0.81 -0.75 4.34 4.50 1s1nA15 ALA 165 HB3 0.03 0.03 -0.27 -0.04 1.41 1.16 1s1nA15 GLN 166 H 0.06 0.02 0.21 -0.55 8.47 8.22 1s1nA15 GLN 166 HA -0.02 0.21 0.83 -0.75 4.36 4.63 1s1nA15 GLN 166 HB2 0.03 0.05 -0.02 -0.04 2.15 2.17 1s1nA15 GLN 166 HB3 0.10 -0.05 0.11 -0.04 2.02 2.13 1s1nA15 GLN 166 HG2 0.05 0.00 -0.01 -0.04 2.40 2.40 1s1nA15 GLN 166 HG3 0.03 -0.03 -0.15 -0.04 2.39 2.20 1s1nA15 GLN 166 HE21 0.01 -0.04 0.08 -0.04 6.97 6.98 1s1nA15 GLN 166 HE22 -0.00 0.00 0.06 -0.04 7.69 7.71 1s1nA15 GLN 167 H 0.07 -0.09 0.21 -0.55 8.47 8.12 1s1nA15 GLN 167 HA 0.02 0.26 0.82 -0.75 4.36 4.71 1s1nA15 GLN 167 HB2 0.05 -0.07 0.05 -0.04 2.15 2.13 1s1nA15 GLN 167 HB3 0.02 -0.07 0.16 -0.04 2.02 2.09 1s1nA15 GLN 167 HG2 0.03 -0.06 -0.30 -0.04 2.40 2.02 1s1nA15 GLN 167 HG3 -0.01 0.04 -0.03 -0.04 2.39 2.36 1s1nA15 GLN 167 HE21 -0.00 0.04 0.05 -0.04 6.97 7.02 1s1nA15 GLN 167 HE22 -0.00 -0.07 0.07 -0.04 7.69 7.64 1s1nA15 VAL 168 H 0.02 0.15 0.15 -0.55 8.24 8.02 1s1nA15 VAL 168 HA 0.04 0.14 0.47 -0.75 4.13 4.02 1s1nA15 VAL 168 HB 0.02 -0.09 0.14 -0.04 2.12 2.15 1s1nA15 VAL 168 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 1s1nA15 VAL 168 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 1s1nA15 GLY 169 H 0.03 -0.02 -0.05 -0.55 8.43 7.85 1s1nA15 GLY 169 HA2 0.05 0.05 0.33 -0.51 4.01 3.93 1s1nA15 GLY 169 HA3 0.05 -0.03 0.23 -0.51 4.01 3.74 1s1nA15 ASP 170 H 0.11 -0.07 -0.52 -0.55 8.40 7.37 1s1nA15 ASP 170 HA 0.26 -0.21 0.62 -0.75 4.63 4.55 1s1nA15 ASP 170 HB2 0.17 -0.12 0.19 -0.04 2.71 2.90 1s1nA15 ASP 170 HB3 0.39 0.23 0.24 -0.04 2.70 3.52 1s1nA15 LEU 171 H 0.38 0.12 0.10 -0.55 8.37 8.42 1s1nA15 LEU 171 HA 0.18 0.23 0.71 -0.75 4.35 4.72 1s1nA15 LEU 171 HB2 0.30 -0.00 -0.17 -0.04 1.64 1.72 1s1nA15 LEU 171 HB3 0.40 -0.18 -0.08 -0.04 1.64 1.74 1s1nA15 LEU 171 HG 0.12 0.22 -0.47 -0.04 1.64 1.47 1s1nA15 LEU 171 HD13 0.01 -0.03 -0.46 -0.04 0.93 0.41 1s1nA15 LEU 171 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.81 1s1nA15 THR 172 H 0.25 0.01 0.03 -0.55 8.28 8.02 1s1nA15 THR 172 HA -0.11 0.13 0.45 -0.75 4.39 4.10 1s1nA15 THR 172 HB 0.04 -0.12 0.13 -0.04 4.32 4.32 1s1nA15 THR 172 HG23 -0.10 0.02 0.02 -0.04 1.22 1.12 1s1nA15 PHE 173 H 0.21 -0.10 0.09 -0.55 8.34 7.97 1s1nA15 PHE 173 HA 0.03 -0.05 0.34 -0.75 4.62 4.19 1s1nA15 PHE 173 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 1s1nA15 PHE 173 HB3 0.05 -0.10 -0.04 -0.04 3.06 2.93 1s1nA15 PHE 173 HD2 0.08 -0.00 -0.48 -0.04 7.28 6.84 1s1nA15 PHE 173 HE2 0.14 0.02 -0.25 -0.04 7.38 7.25 1s1nA15 PHE 173 HZ -0.17 -0.02 -0.13 -0.04 7.32 6.96 1s1nA15 LYS 174 H 0.19 0.02 0.10 -0.55 8.42 8.18 1s1nA15 LYS 174 HA -0.03 0.16 0.90 -0.75 4.32 4.59 1s1nA15 LYS 174 HB2 0.01 -0.07 0.14 -0.04 1.87 1.92 1s1nA15 LYS 174 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 1s1nA15 LYS 174 HG2 0.08 -0.15 0.03 -0.04 1.46 1.38 1s1nA15 LYS 174 HG3 0.06 0.20 -0.25 -0.04 1.46 1.43 1s1nA15 LYS 174 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.63 1s1nA15 LYS 174 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1s1nA15 LYS 174 HE2 0.02 0.31 -0.03 -0.04 2.99 3.25 1s1nA15 LYS 174 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.88 1s1nA15 LYS 175 H 0.02 0.07 0.00 -0.55 8.42 7.96 1s1nA15 LYS 175 HA 0.08 0.17 0.41 -0.75 4.32 4.23 1s1nA15 LYS 175 HB2 0.03 -0.10 -0.71 -0.04 1.87 1.04 1s1nA15 LYS 175 HB3 0.01 -0.07 -0.57 -0.04 1.79 1.12 1s1nA15 LYS 175 HG2 0.00 -0.04 -0.19 -0.04 1.46 1.19 1s1nA15 LYS 175 HG3 0.01 0.09 -0.45 -0.04 1.46 1.07 1s1nA15 LYS 175 HD2 -0.00 -0.00 -0.10 -0.04 1.69 1.55 1s1nA15 LYS 175 HD3 0.00 0.23 -0.22 -0.04 1.68 1.66 1s1nA15 LYS 175 HE2 -0.02 -0.18 -0.18 -0.04 2.99 2.56 1s1nA15 LYS 175 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 1s1nA15 GLY 176 H 0.03 0.13 0.07 -0.55 8.43 8.11 1s1nA15 GLY 176 HA2 0.01 0.12 0.42 -0.51 4.01 4.05 1s1nA15 GLY 176 HA3 0.01 -0.04 0.41 -0.51 4.01 3.88 1s1nA15 GLU 177 H 0.02 0.20 -0.36 -0.55 8.60 7.91 1s1nA15 GLU 177 HA -0.04 0.18 0.75 -0.75 4.29 4.43 1s1nA15 GLU 177 HB2 0.00 -0.10 0.11 -0.04 2.09 2.06 1s1nA15 GLU 177 HB3 0.02 0.16 -0.13 -0.04 1.99 2.00 1s1nA15 GLU 177 HG2 0.08 0.11 -0.45 -0.04 2.34 2.04 1s1nA15 GLU 177 HG3 0.03 -0.07 -0.47 -0.04 2.34 1.79 1s1nA15 ILE 178 H -0.06 0.13 0.14 -0.55 8.25 7.91 1s1nA15 ILE 178 HA -0.17 0.20 0.99 -0.75 4.18 4.45 1s1nA15 ILE 178 HB -0.09 -0.05 0.15 -0.04 1.89 1.86 1s1nA15 ILE 178 HG12 -0.17 -0.08 -0.02 -0.04 1.49 1.17 1s1nA15 ILE 178 HG13 -0.20 0.01 -0.02 -0.04 1.21 0.97 1s1nA15 ILE 178 HG23 -0.16 0.03 -0.08 -0.04 0.93 0.69 1s1nA15 ILE 178 HD13 -0.96 0.02 -0.19 -0.04 0.88 -0.28 1s1nA15 LEU 179 H -0.03 0.43 0.19 -0.55 8.37 8.41 1s1nA15 LEU 179 HA -0.04 0.21 0.91 -0.75 4.35 4.68 1s1nA15 LEU 179 HB2 -0.04 -0.07 -0.16 -0.04 1.64 1.33 1s1nA15 LEU 179 HB3 -0.09 0.05 -0.08 -0.04 1.64 1.47 1s1nA15 LEU 179 HG -0.16 0.13 0.09 -0.04 1.64 1.66 1s1nA15 LEU 179 HD13 -0.02 -0.03 -0.39 -0.04 0.93 0.45 1s1nA15 LEU 179 HD23 -0.57 -0.01 -0.15 -0.04 0.89 0.11 1s1nA15 LEU 180 H -0.02 0.47 0.34 -0.55 8.37 8.61 1s1nA15 LEU 180 HA 0.10 0.29 1.00 -0.75 4.35 4.99 1s1nA15 LEU 180 HB2 0.02 0.00 -0.07 -0.04 1.64 1.55 1s1nA15 LEU 180 HB3 0.01 -0.11 0.03 -0.04 1.64 1.53 1s1nA15 LEU 180 HG 0.03 -0.03 -0.11 -0.04 1.64 1.49 1s1nA15 LEU 180 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 1s1nA15 LEU 180 HD23 0.06 0.04 -0.13 -0.04 0.89 0.83 1s1nA15 VAL 181 H 0.09 0.51 0.36 -0.55 8.24 8.64 1s1nA15 VAL 181 HA 0.02 0.15 0.88 -0.75 4.13 4.42 1s1nA15 VAL 181 HB -0.02 -0.14 0.16 -0.04 2.12 2.07 1s1nA15 VAL 181 HG13 -0.45 -0.04 -0.14 -0.04 0.97 0.30 1s1nA15 VAL 181 HG23 -0.18 0.04 -0.27 -0.04 0.95 0.50 1s1nA15 ILE 182 H -0.02 0.39 0.06 -0.55 8.25 8.13 1s1nA15 ILE 182 HA -0.08 0.02 0.85 -0.75 4.18 4.22 1s1nA15 ILE 182 HB -0.01 0.14 0.26 -0.04 1.89 2.24 1s1nA15 ILE 182 HG12 -0.01 0.05 -0.27 -0.04 1.49 1.21 1s1nA15 ILE 182 HG13 -0.00 -0.08 -0.51 -0.04 1.21 0.58 1s1nA15 ILE 182 HG23 -0.03 -0.03 0.05 -0.04 0.93 0.89 1s1nA15 ILE 182 HD13 0.00 -0.00 -0.13 -0.04 0.88 0.70 1s1nA15 GLU 183 H -0.21 0.12 0.01 -0.55 8.60 7.98 1s1nA15 GLU 183 HA -0.17 0.01 0.34 -0.75 4.29 3.72 1s1nA15 GLU 183 HB2 -0.04 0.10 0.20 -0.04 2.09 2.31 1s1nA15 GLU 183 HB3 -0.01 -0.14 0.39 -0.04 1.99 2.19 1s1nA15 GLU 183 HG2 -0.03 0.34 0.22 -0.04 2.34 2.84 1s1nA15 GLU 183 HG3 -0.06 -0.09 0.19 -0.04 2.34 2.34 1s1nA15 LYS 184 H -0.19 0.15 0.20 -0.55 8.42 8.03 1s1nA15 LYS 184 HA -1.36 0.15 0.80 -0.75 4.32 3.16 1s1nA15 LYS 184 HB2 -0.14 0.03 0.03 -0.04 1.87 1.76 1s1nA15 LYS 184 HB3 -0.12 -0.02 0.02 -0.04 1.79 1.63 1s1nA15 LYS 184 HG2 -0.71 0.06 -0.12 -0.04 1.46 0.65 1s1nA15 LYS 184 HG3 -0.37 -0.10 -0.19 -0.04 1.46 0.76 1s1nA15 LYS 184 HD2 -0.12 0.01 -0.03 -0.04 1.69 1.51 1s1nA15 LYS 184 HD3 -0.12 0.03 -0.04 -0.04 1.68 1.50 1s1nA15 LYS 184 HE2 -0.22 0.01 -0.06 -0.04 2.99 2.68 1s1nA15 LYS 184 HE3 -0.18 -0.02 -0.06 -0.04 2.99 2.69 1s1nA15 LYS 185 H 0.43 0.11 -0.01 -0.55 8.42 8.39 1s1nA15 LYS 185 HA 0.36 0.25 0.56 -0.75 4.32 4.73 1s1nA15 LYS 185 HB2 0.08 -0.31 0.17 -0.04 1.87 1.77 1s1nA15 LYS 185 HB3 0.14 0.07 -0.27 -0.04 1.79 1.70 1s1nA15 LYS 185 HG2 0.54 0.07 0.04 -0.04 1.46 2.06 1s1nA15 LYS 185 HG3 0.09 0.07 0.09 -0.04 1.46 1.67 1s1nA15 LYS 185 HD2 -0.33 -0.07 0.06 -0.04 1.69 1.30 1s1nA15 LYS 185 HD3 -0.80 0.01 -0.01 -0.04 1.68 0.84 1s1nA15 LYS 185 HE2 -0.21 0.01 -0.02 -0.04 2.99 2.73 1s1nA15 LYS 185 HE3 0.25 0.06 -0.02 -0.04 2.99 3.23 1s1nA15 PRO 186 HA 0.08 0.08 0.43 -0.51 4.44 4.53 1s1nA15 PRO 186 HB2 0.12 -0.08 0.13 -0.04 2.28 2.41 1s1nA15 PRO 186 HB3 0.07 0.07 0.07 -0.04 2.02 2.19 1s1nA15 PRO 186 HG2 0.07 0.08 0.09 -0.04 2.03 2.22 1s1nA15 PRO 186 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 1s1nA15 PRO 186 HD2 0.18 0.30 0.35 -0.04 3.68 4.46 1s1nA15 PRO 186 HD3 0.09 0.01 -0.56 -0.04 3.65 3.16 1s1nA15 ASP 187 H 0.22 0.08 -0.22 -0.55 8.40 7.93 1s1nA15 ASP 187 HA 0.12 0.25 0.77 -0.75 4.63 5.02 1s1nA15 ASP 187 HB2 0.19 0.04 0.12 -0.04 2.71 3.03 1s1nA15 ASP 187 HB3 0.14 -0.01 -0.10 -0.04 2.70 2.68 1s1nA15 GLY 188 H 0.13 0.15 -0.29 -0.55 8.43 7.88 1s1nA15 GLY 188 HA2 -0.27 -0.06 0.30 -0.51 4.01 3.47 1s1nA15 GLY 188 HA3 -0.45 0.25 0.81 -0.51 4.01 4.11 1s1nA15 TRP 189 H 0.33 -0.14 -0.01 -0.55 7.97 7.61 1s1nA15 TRP 189 HA 0.04 0.27 0.76 -0.75 4.62 4.93 1s1nA15 TRP 189 HB2 0.06 -0.13 -0.06 -0.04 3.23 3.06 1s1nA15 TRP 189 HB3 0.07 0.08 -0.11 -0.04 3.23 3.23 1s1nA15 TRP 189 HD1 0.05 -0.03 -0.25 -0.04 7.22 6.95 1s1nA15 TRP 189 HE1 0.09 0.05 -0.07 -0.04 10.20 10.23 1s1nA15 TRP 189 HE3 0.03 -0.21 -0.58 -0.04 7.59 6.79 1s1nA15 TRP 189 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.43 1s1nA15 TRP 189 HZ3 0.02 0.13 -0.07 -0.04 7.13 7.17 1s1nA15 TRP 189 HH2 0.04 -0.01 -0.03 -0.04 7.19 7.15 1s1nA15 TRP 190 H 0.17 0.73 0.19 -0.55 7.97 8.51 1s1nA15 TRP 190 HA -0.01 0.09 0.11 -0.75 4.62 4.07 1s1nA15 TRP 190 HB2 -0.15 0.15 -0.18 -0.04 3.23 3.00 1s1nA15 TRP 190 HB3 -0.13 -0.02 -0.16 -0.04 3.23 2.88 1s1nA15 TRP 190 HD1 -0.05 -0.03 -1.07 -0.04 7.22 6.03 1s1nA15 TRP 190 HE1 -0.07 -0.12 0.01 -0.04 10.20 9.97 1s1nA15 TRP 190 HE3 -0.37 0.02 -0.17 -0.04 7.59 7.03 1s1nA15 TRP 190 HZ2 -0.06 0.01 -0.05 -0.04 7.44 7.30 1s1nA15 TRP 190 HZ3 -1.36 0.02 -0.15 -0.04 7.13 5.60 1s1nA15 TRP 190 HH2 -0.00 0.03 -0.09 -0.04 7.19 7.09 1s1nA15 ILE 191 H 0.07 0.19 -0.23 -0.55 8.25 7.73 1s1nA15 ILE 191 HA 0.12 0.28 1.23 -0.75 4.18 5.06 1s1nA15 ILE 191 HB 0.04 0.23 0.34 -0.04 1.89 2.45 1s1nA15 ILE 191 HG12 0.06 -0.07 0.01 -0.04 1.49 1.44 1s1nA15 ILE 191 HG13 0.11 0.09 0.06 -0.04 1.21 1.43 1s1nA15 ILE 191 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.89 1s1nA15 ILE 191 HD13 0.11 -0.06 -0.30 -0.04 0.88 0.59 1s1nA15 ALA 192 H 0.04 0.26 0.13 -0.55 8.40 8.28 1s1nA15 ALA 192 HA 0.00 0.15 0.87 -0.75 4.34 4.60 1s1nA15 ALA 192 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.28 1s1nA15 LYS 193 H -0.03 0.39 0.35 -0.55 8.42 8.57 1s1nA15 LYS 193 HA -0.02 0.23 0.93 -0.75 4.32 4.71 1s1nA15 LYS 193 HB2 -0.00 -0.07 0.06 -0.04 1.87 1.81 1s1nA15 LYS 193 HB3 -0.00 0.09 0.06 -0.04 1.79 1.90 1s1nA15 LYS 193 HG2 0.00 0.05 -0.14 -0.04 1.46 1.33 1s1nA15 LYS 193 HG3 0.00 -0.06 -0.41 -0.04 1.46 0.95 1s1nA15 LYS 193 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1s1nA15 LYS 193 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.52 1s1nA15 LYS 193 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1s1nA15 LYS 193 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1s1nA15 ASP 194 H -0.01 0.42 0.22 -0.55 8.40 8.48 1s1nA15 ASP 194 HA -0.04 0.30 0.93 -0.75 4.63 5.07 1s1nA15 ASP 194 HB2 0.04 -0.11 0.16 -0.04 2.71 2.76 1s1nA15 ASP 194 HB3 -0.05 0.07 -0.08 -0.04 2.70 2.60 1s1nA15 ALA 195 H 0.02 0.16 0.11 -0.55 8.40 8.14 1s1nA15 ALA 195 HA 0.01 0.22 0.75 -0.75 4.34 4.57 1s1nA15 ALA 195 HB3 0.01 0.03 0.18 -0.04 1.41 1.59 1s1nA15 LYS 196 H 0.02 -0.04 -0.64 -0.55 8.42 7.20 1s1nA15 LYS 196 HA 0.02 0.25 0.85 -0.75 4.32 4.69 1s1nA15 LYS 196 HB2 0.04 -0.10 0.03 -0.04 1.87 1.80 1s1nA15 LYS 196 HB3 0.04 0.07 0.07 -0.04 1.79 1.92 1s1nA15 LYS 196 HG2 0.05 -0.19 -0.15 -0.04 1.46 1.13 1s1nA15 LYS 196 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.46 1s1nA15 LYS 196 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 1s1nA15 LYS 196 HD3 0.03 0.28 -0.24 -0.04 1.68 1.71 1s1nA15 LYS 196 HE2 0.07 -0.07 -0.02 -0.04 2.99 2.93 1s1nA15 LYS 196 HE3 0.04 0.08 -0.03 -0.04 2.99 3.04 1s1nA15 GLY 197 H 0.02 -0.04 -0.00 -0.55 8.43 7.86 1s1nA15 GLY 197 HA2 0.01 0.06 0.33 -0.51 4.01 3.91 1s1nA15 GLY 197 HA3 0.02 0.21 0.77 -0.51 4.01 4.50 1s1nA15 ASN 198 H 0.03 0.00 -0.04 -0.55 8.53 7.97 1s1nA15 ASN 198 HA 0.02 0.19 0.66 -0.75 4.76 4.88 1s1nA15 ASN 198 HB2 0.03 0.11 0.15 -0.04 2.88 3.14 1s1nA15 ASN 198 HB3 0.03 0.02 0.04 -0.04 2.79 2.84 1s1nA15 ASN 198 HD21 0.06 -0.08 -0.03 -0.04 7.03 6.94 1s1nA15 ASN 198 HD22 0.04 0.08 -0.01 -0.04 7.74 7.82 1s1nA15 GLU 199 H 0.03 0.16 0.22 -0.55 8.60 8.46 1s1nA15 GLU 199 HA 0.01 0.17 1.15 -0.75 4.29 4.86 1s1nA15 GLU 199 HB2 0.01 0.10 0.02 -0.04 2.09 2.19 1s1nA15 GLU 199 HB3 0.02 -0.10 0.05 -0.04 1.99 1.92 1s1nA15 GLU 199 HG2 0.03 -0.08 -0.21 -0.04 2.34 2.04 1s1nA15 GLU 199 HG3 0.04 0.15 -0.16 -0.04 2.34 2.33 1s1nA15 GLY 200 H 0.02 0.57 0.30 -0.55 8.43 8.77 1s1nA15 GLY 200 HA2 0.10 0.48 0.75 -0.51 4.01 4.83 1s1nA15 GLY 200 HA3 0.11 -0.16 0.21 -0.51 4.01 3.65 1s1nA15 LEU 201 H 0.20 0.10 0.21 -0.55 8.37 8.33 1s1nA15 LEU 201 HA 0.26 0.30 0.90 -0.75 4.35 5.05 1s1nA15 LEU 201 HB2 0.24 -0.10 -0.24 -0.04 1.64 1.50 1s1nA15 LEU 201 HB3 0.47 -0.01 0.03 -0.04 1.64 2.09 1s1nA15 LEU 201 HG 0.12 0.09 -0.23 -0.04 1.64 1.58 1s1nA15 LEU 201 HD13 0.00 -0.07 -0.09 -0.04 0.93 0.73 1s1nA15 LEU 201 HD23 0.15 0.03 -0.08 -0.04 0.89 0.95 1s1nA15 VAL 202 H 0.12 0.39 0.09 -0.55 8.24 8.29 1s1nA15 VAL 202 HA -0.05 0.19 0.80 -0.75 4.13 4.31 1s1nA15 VAL 202 HB -0.22 0.09 -0.04 -0.04 2.12 1.91 1s1nA15 VAL 202 HG13 -0.16 -0.04 -0.31 -0.04 0.97 0.42 1s1nA15 VAL 202 HG23 -0.17 0.02 -0.25 -0.04 0.95 0.51 1s1nA15 PRO 203 HA -0.64 0.14 0.53 -0.51 4.44 3.95 1s1nA15 PRO 203 HB2 -0.66 -0.19 0.12 -0.04 2.28 1.51 1s1nA15 PRO 203 HB3 -0.85 0.26 0.16 -0.04 2.02 1.56 1s1nA15 PRO 203 HG2 -0.40 -0.10 -0.23 -0.04 2.03 1.25 1s1nA15 PRO 203 HG3 -0.49 0.09 0.01 -0.04 2.03 1.60 1s1nA15 PRO 203 HD2 -0.27 0.10 0.11 -0.04 3.68 3.58 1s1nA15 PRO 203 HD3 -0.62 0.21 0.20 -0.04 3.65 3.40 1s1nA15 ARG 204 H -0.86 0.04 0.10 -0.55 8.46 7.19 1s1nA15 ARG 204 HA -1.04 0.24 0.73 -0.75 4.34 3.52 1s1nA15 ARG 204 HB2 -3.15 -0.01 -0.04 -0.04 1.90 -1.33 1s1nA15 ARG 204 HB3 -0.86 -0.06 0.06 -0.04 1.80 0.90 1s1nA15 ARG 204 HG2 -0.73 0.02 -0.09 -0.04 1.67 0.83 1s1nA15 ARG 204 HG3 -0.53 -0.01 -0.10 -0.04 1.67 1.00 1s1nA15 ARG 204 HD2 -0.25 -0.03 -0.20 -0.04 3.22 2.70 1s1nA15 ARG 204 HD3 -0.30 0.02 -0.63 -0.04 3.22 2.26 1s1nA15 THR 205 H -0.62 -0.09 0.11 -0.55 8.28 7.14 1s1nA15 THR 205 HA -0.44 0.07 0.38 -0.75 4.39 3.64 1s1nA15 THR 205 HB -1.02 0.07 -0.00 -0.04 4.32 3.33 1s1nA15 THR 205 HG23 -0.47 -0.02 0.11 -0.04 1.22 0.80 1s1nA15 TYR 206 H -0.46 0.02 -0.64 -0.55 8.29 6.65 1s1nA15 TYR 206 HA -0.09 0.21 0.80 -0.75 4.56 4.73 1s1nA15 TYR 206 HB2 -0.12 0.02 0.01 -0.04 3.06 2.93 1s1nA15 TYR 206 HB3 -0.06 -0.06 0.10 -0.04 2.98 2.93 1s1nA15 TYR 206 HD2 -0.17 0.06 -0.09 -0.04 7.15 6.91 1s1nA15 TYR 206 HE2 -0.12 0.01 -0.04 -0.04 6.85 6.66 1s1nA15 LEU 207 H -0.14 0.49 -0.16 -0.55 8.37 8.01 1s1nA15 LEU 207 HA 0.03 0.04 0.95 -0.75 4.35 4.62 1s1nA15 LEU 207 HB2 -0.28 0.07 0.07 -0.04 1.64 1.46 1s1nA15 LEU 207 HB3 0.12 0.01 -0.07 -0.04 1.64 1.66 1s1nA15 LEU 207 HG -0.00 0.06 -0.13 -0.04 1.64 1.53 1s1nA15 LEU 207 HD13 -0.14 0.05 -0.27 -0.04 0.93 0.53 1s1nA15 LEU 207 HD23 -0.35 -0.02 -0.15 -0.04 0.89 0.32 1s1nA15 GLU 208 H 0.12 0.59 0.36 -0.55 8.60 9.13 1s1nA15 GLU 208 HA 0.07 0.14 0.69 -0.75 4.29 4.44 1s1nA15 GLU 208 HB2 0.06 -0.03 0.05 -0.04 2.09 2.12 1s1nA15 GLU 208 HB3 0.04 0.07 0.11 -0.04 1.99 2.17 1s1nA15 GLU 208 HG2 0.03 0.06 0.04 -0.04 2.34 2.42 1s1nA15 GLU 208 HG3 0.04 -0.08 -0.49 -0.04 2.34 1.76 1s1nA15 PRO 209 HA -0.82 0.11 0.64 -0.51 4.44 3.86 1s1nA15 PRO 209 HB2 -0.21 0.11 0.14 -0.04 2.28 2.29 1s1nA15 PRO 209 HB3 -0.36 -0.02 0.13 -0.04 2.02 1.73 1s1nA15 PRO 209 HG2 -0.05 0.04 -0.02 -0.04 2.03 1.96 1s1nA15 PRO 209 HG3 -0.06 0.02 0.06 -0.04 2.03 2.02 1s1nA15 PRO 209 HD2 0.00 0.09 0.23 -0.04 3.68 3.97 1s1nA15 PRO 209 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 1s1nA15 TYR 210 H -0.11 0.41 0.32 -0.55 8.29 8.37 1s1nA15 TYR 210 HA -0.04 0.22 0.82 -0.75 4.56 4.80 1s1nA15 TYR 210 HB2 -0.01 -0.00 -0.47 -0.04 3.06 2.54 1s1nA15 TYR 210 HB3 -0.03 -0.04 -0.20 -0.04 2.98 2.67 1s1nA15 TYR 210 HD2 0.00 0.06 -0.06 -0.04 7.15 7.10 1s1nA15 TYR 210 HE2 0.01 0.02 -0.08 -0.04 6.85 6.75 1s1nA15 SER 211 H -1.22 0.15 -0.03 -0.55 8.46 6.81 1s1nA15 SER 211 HA -0.19 0.24 0.85 -0.75 4.49 4.63 1s1nA15 SER 211 HB2 -0.17 0.02 -0.08 -0.04 3.95 3.68 1s1nA15 SER 211 HB3 -0.33 -0.02 0.14 -0.04 3.93 3.69 1s1nA15 GLU 212 H -0.17 0.15 -0.25 -0.55 8.60 7.79 1s1nA15 GLU 212 HA -0.14 0.26 0.70 -0.75 4.29 4.36 1s1nA15 GLU 212 HB2 0.05 0.04 0.03 -0.04 2.09 2.17 1s1nA15 GLU 212 HB3 0.04 0.00 -0.10 -0.04 1.99 1.89 1s1nA15 GLU 212 HG2 0.18 -0.05 -0.06 -0.04 2.34 2.37 1s1nA15 GLU 212 HG3 0.05 0.03 0.02 -0.04 2.34 2.40